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Compound Detail

CHEMBL512401

ALTHOLACTONE
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O=C1C=C[C@@H]2O[C@H](c3ccccc3)[C@@H](O)[C@@H]2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512401
Name ALTHOLACTONE
Phase Preclinical
Structure Type MOL
InChI Key ZKIRVBNLJKGIEM-WKSBVSIWSA-N
4
Targets
15
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

232.2
MW (Da)
0.97
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H12O4
MW 232.24
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 2.45

Activity Summary

IC50 15 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 6.1 5.545 800.0 10
Unchecked
CHEMBL612545
 IC50 5.17 5.17 6700.0 1
CCRF-CEM
CHEMBL382
 IC50 4.72 4.72 19000.0 1
Aorta
CHEMBL613606
 IC50 4.11 4.11 78000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 800.0 nM 6.1 Antiinflammatory activity in mouse RAW264.7 cells assessed as reduction of LPS-i... 23735825
RAW264.7 IC50 = 800.0 nM 6.1 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 23735825
RAW264.7 IC50 = 900.0 nM 6.05 Antiinflammatory activity in mouse RAW264.7 cells assessed as reduction of LPS-i... 23735825
RAW264.7 IC50 = 2000.0 nM 5.7 Antiinflammatory activity in mouse RAW264.7 cells assessed as reduction of LPS-i... 23735825
RAW264.7 IC50 = 3000.0 nM 5.52 Antiinflammatory activity in mouse RAW264.7 cells assessed as reduction of LPS-i... 23735825
RAW264.7 IC50 = 3000.0 nM 5.52 Antiinflammatory activity in mouse RAW264.7 cells assessed as reduction of LPS-i... 23735825
RAW264.7 IC50 = 4000.0 nM 5.4 Antiinflammatory activity in mouse RAW264.7 cells assessed as reduction of LPS-i... 23735825
RAW264.7 IC50 = 4000.0 nM 5.4 Antiinflammatory activity in mouse RAW264.7 cells assessed as reduction of LPS-i... 23735825
RAW264.7 IC50 = 5000.0 nM 5.3 Antiinflammatory activity in mouse RAW264.7 cells assessed as reduction of LPS-i... 23735825
Unchecked IC50 = 6700.0 nM 5.17 Inhibition of LPS-induced NF-kappaB activation in mouse RAW264.7 cells after 18 ... 23735825
CCRF-CEM IC50 = 19000.0 nM 4.72 Antiproliferative activity against human CEM cells after 48 hrs by SRB assay 20036566
RAW264.7 IC50 = 43400.0 nM 4.36 Cytotoxicity against mouse RAW264.7 cells after 18 hrs by MTT assay 23735825
Aorta IC50 = 78000.0 nM 4.11 Inhibition of noradrenaline-induced contractile response in rat aorta in absence... -

Literature References

PubMed DOI Target Context # Activities
23735825 10.1016/j.bmc.2013.04.055 RAW264.7 12
20036566 10.1016/j.bmc.2009.11.045 CCRF-CEM 4
- 10.1021/np970346w Aorta 2
10479313 10.1021/np990089q L1210 2
23735825 10.1016/j.bmc.2013.04.055 Unchecked 2
20036566 10.1016/j.bmc.2009.11.045 MCF7 1
20036566 10.1016/j.bmc.2009.11.045 ADMET 1
22280816 10.1016/j.ejmech.2011.12.029 Mycobacterium tuberculosis 1
- 10.1584/jpestics.26.366 Lactuca sativa 1
- 10.1584/jpestics.26.366 Artemia salina 1
23735825 10.1016/j.bmc.2013.04.055 LNCaP 1
23735825 10.1016/j.bmc.2013.04.055 PC-3 1
23735825 10.1016/j.bmc.2013.04.055 MDA-MB-231 1
23735825 10.1016/j.bmc.2013.04.055 MCF7 1
23735825 10.1016/j.bmc.2013.04.055 MCF-10A 1

Data from ChEMBL 36 via Core Engine